Ho8Mn3W5O28
Alexandria ALEXAlex-ID: agm017476360 · Space group: P1 (#1)
Basic Information
Formula
Ho8Mn3W5O28
Alex-ID
agm017476360
Elements
4
Sites
44
Space group
P1 (#1)
Crystal system
triclinic
Volume
567.89
ų
Cell a
7.5190
Å
Cell b
7.5170
Å
Cell c
11.7428
Å
α angle
81.15
°
β angle
81.33
°
γ angle
60.37
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho8Mn3W5O28
Ho
8.00 · 18.2%
Mn
3.00 · 6.8%
W
5.00 · 11.4%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.0578
eV/atom
Corrected total energy
-402.2736
eV
Raw total energy
-355.8119
eV
Electronic Structure
Indirect band gap
1.6831
eV
Direct band gap
1.6964
eV
DOS at Fermi level
0.0000
Total magnetisation
-7.0385
μB
Additional Information
Prototype ID
A3B5C8D28_0_spg5
Decomposition
Ho8Mn3W5O28
Computed at
2025-03-14 09:11:28
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017476360).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017476360
data_agm017476360
_cell_length_a 7.51895
_cell_length_b 7.51703
_cell_length_c 11.74284
_cell_angle_alpha 81.15365
_cell_angle_beta 81.33250
_cell_angle_gamma 60.36787
_cell_volume 567.88571
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho1 Ho 0.74735 0.48881 0.25077 1.00000
Ho2 Ho 0.49439 0.26378 0.75323 1.00000
Ho3 Ho 0.25591 0.51027 0.24739 1.00000
Ho4 Ho 0.48960 0.74361 0.75011 1.00000
Ho5 Ho 0.02243 0.75165 0.72628 1.00000
Ho6 Ho 0.23950 0.98491 0.27450 1.00000
Ho7 Ho 0.99542 0.24258 0.78399 1.00000
Ho8 Ho 0.75667 0.00644 0.21591 1.00000
Mn1 Mn 0.57837 0.42820 0.00005 1.00000
Mn2 Mn 0.41778 0.58345 0.49809 1.00000
Mn3 Mn 0.13747 0.86461 0.99990 1.00000
W1 W 0.87042 0.62907 0.49598 1.00000
W2 W 0.37147 0.12935 0.50336 1.00000
W3 W 0.12370 0.37467 0.00943 1.00000
W4 W 0.62628 0.87676 0.99140 1.00000
W5 W 0.86739 0.13147 0.50198 1.00000
O1 O 0.82700 0.58692 0.04534 1.00000
O2 O 0.42216 0.16023 0.95549 1.00000
O3 O 0.17712 0.43448 0.45745 1.00000
O4 O 0.56619 0.82208 0.54169 1.00000
O5 O 0.96445 0.82528 0.52966 1.00000
O6 O 0.17261 0.03668 0.47111 1.00000
O7 O 0.02906 0.19371 0.97851 1.00000
O8 O 0.81439 0.96091 0.01991 1.00000
O9 O 0.10611 0.84692 0.18449 1.00000
O10 O 0.15576 0.89015 0.81539 1.00000
O11 O 0.87095 0.14097 0.33394 1.00000
O12 O 0.85752 0.12569 0.66791 1.00000
O13 O 0.77161 0.43541 0.46364 1.00000
O14 O 0.56227 0.23053 0.53604 1.00000
O15 O 0.24542 0.53418 0.04130 1.00000
O16 O 0.46327 0.75917 0.95910 1.00000
O17 O 0.45687 0.11646 0.34068 1.00000
O18 O 0.88088 0.54356 0.65946 1.00000
O19 O 0.53104 0.89400 0.15404 1.00000
O20 O 0.13481 0.44884 0.83508 1.00000
O21 O 0.86182 0.69628 0.32645 1.00000
O22 O 0.30959 0.12840 0.67384 1.00000
O23 O 0.10553 0.31371 0.18957 1.00000
O24 O 0.69909 0.88085 0.82099 1.00000
O25 O 0.64621 0.40682 0.82960 1.00000
O26 O 0.59464 0.35136 0.17050 1.00000
O27 O 0.36010 0.58313 0.66963 1.00000
O28 O 0.41937 0.64362 0.32683 1.00000
